Bis(2-amino­pyrimidine-κN1)diaqua­dinitrato-κO;κ2O,O′-cadmium(II) monohydrate

Tai, X.-S.; Feng, Y.-M.; Wang, L.-T.

doi:10.1107/S1600536808006521

metal-organic compounds

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ISSN: 2056-9890

Volume 64| Part 4| April 2008| Page m537

doi:10.1107/S1600536808006521

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Bis(2-aminopyrimidine-κN¹)diaquadinitrato-κO;κ²O,O′-cadmium(II) monohydrate

Xi-Shi Tai,^a ^* Yi-Min Feng ^a and Lin-Tong Wang ^a

^aDepartment of Chemistry and Chemical Engineering, Weifang University, Weifang 261061, People's Republic of China
^*Correspondence e-mail: taixishi@lzu.edu.cn

(Received 17 January 2008; accepted 8 March 2008; online 14 March 2008)

In the title compound, [Cd(NO₃)₂(C₄H₅N₃)₂(H₂O)₂]·H₂O, the Cd atom is seven-coordinated by two 2-aminopyrimidine molecules, two water molecules, one bidentate nitrate anion and one monodentate nitrate anion. A network of N—H⋯O, N—H⋯N and O—H⋯O hydrogen bonds helps to consolidate the crystal structure.

Related literature

For related literature, see: Cui et al. (2003 ).

Experimental

Crystal data

[Cd(NO₃)₂(C₄H₅N₃)₂(H₂O)₂]·H₂O
M_r = 480.69
Monoclinic, P 2₁ /c
a = 13.451 (2) Å
b = 7.8692 (14) Å
c = 16.699 (3) Å
β = 101.330 (2)°
V = 1733.2 (5) Å³
Z = 4
Mo Kα radiation
μ = 1.32 mm⁻¹
T = 298 (2) K
0.57 × 0.47 × 0.34 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2000 ) T_min = 0.519, T_max = 0.662
9748 measured reflections
3771 independent reflections
3209 reflections with I > 2σ(I)
R_int = 0.046

Refinement

R[F² > 2σ(F²)] = 0.029
wR(F²) = 0.079
S = 1.04
3771 reflections
236 parameters
H-atom parameters constrained
Δρ_max = 0.83 e Å⁻³
Δρ_min = −0.99 e Å⁻³

Table 1
Selected bond lengths (Å)

Cd1—O7	2.3009 (19)
Cd1—O8	2.335 (2)
Cd1—N1	2.361 (3)
Cd1—N4	2.399 (3)
Cd1—O4	2.407 (2)
Cd1—O2	2.512 (2)
Cd1—O1	2.640 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3A⋯O5ⁱ	0.86	2.29	3.105 (4)	158
N3—H3B⋯O7	0.86	2.10	2.945 (4)	167
N6—H6A⋯N5ⁱⁱ	0.86	2.20	3.054 (4)	170
N6—H6B⋯O2	0.86	2.19	2.931 (4)	144
N6—H6B⋯O3ⁱⁱⁱ	0.86	2.52	3.171 (4)	133
O7—H7A⋯O9^iv	0.85	1.94	2.787 (3)	178
O7—H7B⋯O9^v	0.85	1.87	2.724 (3)	178
O8—H8A⋯O3^vi	0.85	1.97	2.820 (3)	176
O8—H8B⋯O3ⁱⁱⁱ	0.85	2.09	2.936 (3)	176
O9—H9A⋯O5^iv	0.85	2.44	3.255 (3)	162
O9—H9A⋯O7^iv	0.85	2.28	2.787 (3)	119
O9—H9B⋯O6^vii	0.85	1.99	2.809 (4)	161
Symmetry codes: (i) -x, -y, -z; (ii) -x+1, -y, -z+1; (iii) $[-x+1, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (iv) -x, -y+1, -z+1; (v) $[x, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]$ ; (vi) x, y+1, z; (vii) $[x, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808006521/hb2693sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808006521/hb2693Isup2.hkl

checkCIF report

Comment top

As part of the ongoing studies (Cui et al., 2003) of the coordination chemistry of Cd(II) ion, we now report the synthesis and structure of the title compound, (I), (Fig. 1).

The Cd atom in (I) is seven-coordinate with two N-donor 2-aminopyrimidine molecules, two water molecules and one bidentate NO₃^- and one monodentate NO₃^- ions (Table 1). The coordination polyhedron around Cd is a distorted pengonal bipyramidal with the N atoms in the axial positions [N1—Cd1—N4 = 164.13 (9)°]. The dihedral angle between the aromatic ring planes is 33.76 (17)°.

A network of N—H···O, N—H···N and O—H···O hydrogen bonds (Table 2) helps to establish the structure of (I).

Related literature top

For related literature, see: Cui et al. (2003).

Experimental top

A solution of 0.5 mmol C d(NO₃)₂.4H₂O in 10 ml 95% ethanol was added to a solution of 1.0 mmol 2-aminopyrimidine in 10 ml e thanol at room temperature. The mixture was refluxed for 2 h with stirring, then the resulting precipitate was filtered, washed, and dried in vacuo over P₄O₁₀ for 48 h. Colourless blocks of (I) were recrystallized from methanol at room temperature.

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

Fig. 1. The molecular structure of the complex ion in (I) showing 50% displacement ellipsoids for the non-hydrogen atoms. Hydrogen bonds are indicated by double-dashed lines.

Bis(2-aminopyrimidine-κN¹)diaquadinitrato-κO;κ²O,O'-cadmium(II) monohydrate top

Crystal data top

[Cd(NO₃)₂(C₄H₅N₃)₂(H₂O)₂]·H₂O	F(000) = 960
M_r = 480.69	D_x = 1.842 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6206 reflections
a = 13.451 (2) Å	θ = 2.6–28.2°
b = 7.8692 (14) Å	µ = 1.32 mm⁻¹
c = 16.699 (3) Å	T = 298 K
β = 101.330 (2)°	Block, colourless
V = 1733.2 (5) Å³	0.57 × 0.47 × 0.34 mm
Z = 4

Data collection top

Bruker SMART CCD diffractometer	3771 independent reflections
Radiation source: fine-focus sealed tube	3209 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.046
ω scans	θ_max = 27.0°, θ_min = 1.5°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −16→17
T_min = 0.519, T_max = 0.662	k = −10→9
9748 measured reflections	l = −21→17

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.030	H-atom parameters constrained
wR(F²) = 0.079	w = 1/[σ²(F_o²) + (0.0376P)² + 0.7065P] where P = (F_o² + 2F_c²)/3
S = 1.04	(Δ/σ)_max = 0.001
3771 reflections	Δρ_max = 0.83 e Å⁻³
236 parameters	Δρ_min = −0.99 e Å⁻³
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0486 (12)

Crystal data top

[Cd(NO₃)₂(C₄H₅N₃)₂(H₂O)₂]·H₂O	V = 1733.2 (5) Å³
M_r = 480.69	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 13.451 (2) Å	µ = 1.32 mm⁻¹
b = 7.8692 (14) Å	T = 298 K
c = 16.699 (3) Å	0.57 × 0.47 × 0.34 mm
β = 101.330 (2)°

Data collection top

Bruker SMART CCD diffractometer	3771 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2000)	3209 reflections with I > 2σ(I)
T_min = 0.519, T_max = 0.662	R_int = 0.046
9748 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.030	0 restraints
wR(F²) = 0.079	H-atom parameters constrained
S = 1.04	Δρ_max = 0.83 e Å⁻³
3771 reflections	Δρ_min = −0.99 e Å⁻³
236 parameters

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Cd1	0.247663 (13)	0.03671 (3)	0.205049 (12)	0.02590 (11)
N1	0.26466 (19)	−0.0114 (4)	0.06883 (17)	0.0349 (6)
N2	0.2023 (2)	−0.0805 (4)	−0.07156 (17)	0.0471 (7)
N3	0.10954 (19)	−0.1429 (4)	0.02583 (17)	0.0441 (7)
H3A	0.0637	−0.1851	−0.0122	0.053*
H3B	0.1010	−0.1433	0.0755	0.053*
N4	0.26970 (18)	0.0332 (3)	0.35116 (16)	0.0326 (6)
N5	0.3562 (2)	0.0073 (4)	0.49009 (17)	0.0452 (7)
N6	0.4438 (2)	−0.0069 (5)	0.38605 (19)	0.0649 (11)
H6A	0.4983	−0.0206	0.4223	0.078*
H6B	0.4468	−0.0050	0.3351	0.078*
N7	0.36446 (17)	−0.2853 (3)	0.22553 (16)	0.0343 (6)
N8	0.10409 (17)	0.3297 (3)	0.14881 (17)	0.0349 (6)
O1	0.27101 (15)	−0.2961 (4)	0.21618 (17)	0.0569 (7)
O2	0.40409 (16)	−0.1442 (3)	0.21968 (15)	0.0416 (5)
O3	0.41920 (17)	−0.4123 (3)	0.2418 (2)	0.0610 (8)
O4	0.16425 (16)	0.3041 (3)	0.21572 (16)	0.0496 (6)
O5	0.0921 (2)	0.2158 (3)	0.09573 (16)	0.0580 (7)
O6	0.0575 (2)	0.4627 (3)	0.13678 (18)	0.0554 (7)
O7	0.09014 (14)	−0.0842 (3)	0.19628 (13)	0.0323 (5)
H7A	0.0430	−0.0155	0.2014	0.039*
H7B	0.0838	−0.1732	0.2236	0.039*
O8	0.37736 (15)	0.2381 (3)	0.21821 (16)	0.0471 (6)
H8A	0.3866	0.3445	0.2246	0.056*
H8B	0.4348	0.1893	0.2293	0.056*
O9	0.06716 (14)	0.8659 (3)	0.78566 (13)	0.0373 (5)
H9A	0.0160	0.8574	0.8083	0.045*
H9B	0.0501	0.9217	0.7415	0.045*
C1	0.1937 (2)	−0.0771 (4)	0.00777 (19)	0.0346 (7)
C2	0.2866 (3)	−0.0177 (5)	−0.0896 (2)	0.0549 (10)
H2	0.2937	−0.0173	−0.1439	0.066*
C3	0.3639 (3)	0.0467 (5)	−0.0314 (3)	0.0543 (10)
H3	0.4234	0.0880	−0.0448	0.065*
C4	0.3488 (2)	0.0470 (5)	0.0473 (2)	0.0473 (9)
H4	0.3999	0.0902	0.0880	0.057*
C5	0.3540 (2)	0.0118 (4)	0.40915 (19)	0.0347 (7)
C6	0.2691 (3)	0.0261 (5)	0.5134 (2)	0.0506 (9)
H6	0.2684	0.0218	0.5690	0.061*
C7	0.1779 (2)	0.0521 (5)	0.4590 (2)	0.0476 (9)
H7	0.1172	0.0670	0.4768	0.057*
C8	0.1826 (2)	0.0548 (4)	0.3780 (2)	0.0390 (8)
H8	0.1231	0.0721	0.3399	0.047*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.02132 (13)	0.02807 (15)	0.02691 (14)	0.00027 (7)	0.00130 (8)	−0.00120 (8)
N1	0.0284 (12)	0.0439 (15)	0.0309 (14)	−0.0010 (11)	0.0027 (10)	−0.0027 (12)
N2	0.0498 (16)	0.0603 (19)	0.0316 (15)	−0.0003 (14)	0.0091 (12)	−0.0078 (15)
N3	0.0411 (14)	0.0565 (19)	0.0344 (14)	−0.0135 (13)	0.0068 (11)	−0.0118 (14)
N4	0.0259 (11)	0.0400 (15)	0.0300 (13)	0.0013 (10)	0.0007 (10)	−0.0027 (11)
N5	0.0373 (14)	0.068 (2)	0.0273 (14)	0.0051 (13)	−0.0008 (11)	−0.0018 (14)
N6	0.0285 (14)	0.135 (3)	0.0289 (15)	0.0179 (16)	−0.0006 (12)	0.0009 (18)
N7	0.0295 (12)	0.0305 (14)	0.0426 (15)	0.0048 (10)	0.0067 (10)	−0.0004 (12)
N8	0.0287 (11)	0.0337 (14)	0.0438 (15)	0.0006 (11)	0.0109 (11)	0.0013 (12)
O1	0.0241 (10)	0.0641 (18)	0.083 (2)	0.0028 (11)	0.0109 (11)	0.0149 (15)
O2	0.0442 (11)	0.0270 (12)	0.0487 (14)	−0.0064 (9)	−0.0025 (10)	0.0000 (10)
O3	0.0417 (13)	0.0315 (13)	0.112 (3)	0.0132 (11)	0.0204 (14)	0.0121 (15)
O4	0.0369 (11)	0.0470 (14)	0.0571 (15)	0.0023 (10)	−0.0096 (10)	0.0069 (12)
O5	0.0936 (19)	0.0413 (14)	0.0451 (15)	−0.0025 (13)	0.0288 (14)	−0.0077 (12)
O6	0.0562 (15)	0.0451 (15)	0.0617 (18)	0.0282 (12)	0.0039 (13)	0.0021 (13)
O7	0.0255 (9)	0.0335 (11)	0.0384 (11)	0.0016 (8)	0.0069 (8)	0.0045 (10)
O8	0.0296 (10)	0.0326 (12)	0.0763 (18)	−0.0078 (9)	0.0038 (10)	−0.0030 (12)
O9	0.0358 (10)	0.0433 (13)	0.0343 (11)	0.0034 (9)	0.0103 (9)	0.0027 (10)
C1	0.0370 (15)	0.0350 (17)	0.0305 (15)	0.0058 (12)	0.0033 (12)	−0.0055 (13)
C2	0.059 (2)	0.073 (3)	0.0362 (19)	0.0019 (19)	0.0197 (17)	−0.0019 (19)
C3	0.0426 (19)	0.076 (3)	0.048 (2)	−0.0033 (17)	0.0194 (16)	−0.001 (2)
C4	0.0312 (16)	0.066 (3)	0.044 (2)	−0.0030 (15)	0.0043 (14)	−0.0048 (18)
C5	0.0278 (14)	0.0475 (18)	0.0265 (15)	0.0022 (13)	−0.0005 (12)	−0.0014 (14)
C6	0.050 (2)	0.076 (3)	0.0254 (16)	−0.0004 (18)	0.0075 (15)	−0.0066 (17)
C7	0.0344 (16)	0.072 (3)	0.0373 (18)	−0.0029 (15)	0.0101 (14)	−0.0116 (18)
C8	0.0235 (14)	0.055 (2)	0.0368 (17)	0.0013 (13)	0.0023 (12)	−0.0070 (15)

Geometric parameters (Å, º) top

Cd1—O7	2.3009 (19)	N7—O3	1.239 (3)
Cd1—O8	2.335 (2)	N7—O2	1.244 (3)
Cd1—N1	2.361 (3)	N8—O6	1.216 (3)
Cd1—N4	2.399 (3)	N8—O5	1.249 (3)
Cd1—O4	2.407 (2)	N8—O4	1.260 (3)
Cd1—O2	2.512 (2)	O7—H7A	0.8500
Cd1—O1	2.640 (3)	O7—H7B	0.8500
N1—C4	1.335 (4)	O8—H8A	0.8500
N1—C1	1.355 (4)	O8—H8B	0.8501
N2—C2	1.324 (5)	O9—H9A	0.8500
N2—C1	1.353 (4)	O9—H9B	0.8500
N3—C1	1.332 (4)	C2—C3	1.373 (6)
N3—H3A	0.8600	C2—H2	0.9300
N3—H3B	0.8600	C3—C4	1.370 (5)
N4—C8	1.345 (4)	C3—H3	0.9300
N4—C5	1.349 (4)	C4—H4	0.9300
N5—C6	1.315 (4)	C6—C7	1.390 (5)
N5—C5	1.346 (4)	C6—H6	0.9300
N6—C5	1.347 (4)	C7—C8	1.366 (5)
N6—H6A	0.8600	C7—H7	0.9300
N6—H6B	0.8600	C8—H8	0.9300
N7—O1	1.239 (3)

O7—Cd1—O8	161.47 (8)	O6—N8—O5	120.7 (3)
O7—Cd1—N1	97.74 (8)	O6—N8—O4	120.3 (3)
O8—Cd1—N1	89.28 (9)	O5—N8—O4	119.0 (3)
O7—Cd1—N4	89.33 (8)	N7—O1—Cd1	92.53 (19)
O8—Cd1—N4	88.35 (9)	N7—O2—Cd1	98.61 (16)
N1—Cd1—N4	164.13 (9)	N8—O4—Cd1	107.6 (2)
O7—Cd1—O4	85.94 (8)	Cd1—O7—H7A	115.3
O8—Cd1—O4	75.54 (8)	Cd1—O7—H7B	119.7
N1—Cd1—O4	110.25 (9)	H7A—O7—H7B	108.3
N4—Cd1—O4	84.32 (9)	Cd1—O8—H8A	140.2
O7—Cd1—O2	121.01 (7)	Cd1—O8—H8B	110.1
O8—Cd1—O2	77.26 (8)	H8A—O8—H8B	108.3
N1—Cd1—O2	76.42 (8)	H9A—O9—H9B	108.8
N4—Cd1—O2	87.76 (8)	N3—C1—N2	117.0 (3)
O4—Cd1—O2	151.84 (7)	N3—C1—N1	118.8 (3)
O7—Cd1—O1	71.92 (7)	N2—C1—N1	124.2 (3)
O8—Cd1—O1	126.19 (7)	N2—C2—C3	122.7 (4)
N1—Cd1—O1	82.89 (9)	N2—C2—H2	118.6
N4—Cd1—O1	85.87 (9)	C3—C2—H2	118.6
O4—Cd1—O1	155.85 (7)	C4—C3—C2	116.4 (3)
O2—Cd1—O1	49.10 (6)	C4—C3—H3	121.8
C4—N1—C1	116.0 (3)	C2—C3—H3	121.8
C4—N1—Cd1	116.9 (2)	N1—C4—C3	123.4 (3)
C1—N1—Cd1	126.8 (2)	N1—C4—H4	118.3
C2—N2—C1	117.2 (3)	C3—C4—H4	118.3
C1—N3—H3A	120.0	N5—C5—N6	116.1 (3)
C1—N3—H3B	120.0	N5—C5—N4	125.0 (3)
H3A—N3—H3B	120.0	N6—C5—N4	118.9 (3)
C8—N4—C5	116.1 (3)	N5—C6—C7	123.1 (3)
C8—N4—Cd1	113.3 (2)	N5—C6—H6	118.4
C5—N4—Cd1	130.5 (2)	C7—C6—H6	118.4
C6—N5—C5	116.7 (3)	C8—C7—C6	116.3 (3)
C5—N6—H6A	120.0	C8—C7—H7	121.9
C5—N6—H6B	120.0	C6—C7—H7	121.9
H6A—N6—H6B	120.0	N4—C8—C7	122.8 (3)
O1—N7—O3	121.1 (3)	N4—C8—H8	118.6
O1—N7—O2	119.4 (3)	C7—C8—H8	118.6
O3—N7—O2	119.5 (2)

O7—Cd1—N1—C4	178.2 (2)	O8—Cd1—O2—N7	172.1 (2)
O8—Cd1—N1—C4	15.4 (3)	N1—Cd1—O2—N7	−95.49 (19)
N4—Cd1—N1—C4	−66.0 (5)	N4—Cd1—O2—N7	83.32 (19)
O4—Cd1—N1—C4	89.7 (3)	O4—Cd1—O2—N7	156.87 (19)
O2—Cd1—N1—C4	−61.7 (2)	O1—Cd1—O2—N7	−3.15 (17)
O1—Cd1—N1—C4	−111.3 (2)	O6—N8—O4—Cd1	−175.1 (2)
O7—Cd1—N1—C1	5.2 (3)	O5—N8—O4—Cd1	5.9 (3)
O8—Cd1—N1—C1	−157.6 (3)	O7—Cd1—O4—N8	−65.67 (19)
N4—Cd1—N1—C1	121.0 (3)	O8—Cd1—O4—N8	114.8 (2)
O4—Cd1—N1—C1	−83.3 (3)	N1—Cd1—O4—N8	31.1 (2)
O2—Cd1—N1—C1	125.4 (3)	N4—Cd1—O4—N8	−155.4 (2)
O1—Cd1—N1—C1	75.8 (3)	O2—Cd1—O4—N8	130.22 (19)
O7—Cd1—N4—C8	−32.6 (2)	O1—Cd1—O4—N8	−88.9 (3)
O8—Cd1—N4—C8	129.0 (2)	C2—N2—C1—N3	−178.9 (3)
N1—Cd1—N4—C8	−149.4 (3)	C2—N2—C1—N1	1.2 (5)
O4—Cd1—N4—C8	53.4 (2)	C4—N1—C1—N3	177.6 (3)
O2—Cd1—N4—C8	−153.7 (2)	Cd1—N1—C1—N3	−9.4 (4)
O1—Cd1—N4—C8	−104.5 (2)	C4—N1—C1—N2	−2.4 (5)
O7—Cd1—N4—C5	146.7 (3)	Cd1—N1—C1—N2	170.6 (2)
O8—Cd1—N4—C5	−51.7 (3)	C1—N2—C2—C3	0.9 (6)
N1—Cd1—N4—C5	29.8 (5)	N2—C2—C3—C4	−1.5 (6)
O4—Cd1—N4—C5	−127.3 (3)	C1—N1—C4—C3	1.7 (5)
O2—Cd1—N4—C5	25.6 (3)	Cd1—N1—C4—C3	−172.0 (3)
O1—Cd1—N4—C5	74.7 (3)	C2—C3—C4—N1	0.1 (6)
O3—N7—O1—Cd1	173.5 (3)	C6—N5—C5—N6	179.7 (4)
O2—N7—O1—Cd1	−5.5 (3)	C6—N5—C5—N4	−0.3 (5)
O7—Cd1—O1—N7	−178.1 (2)	C8—N4—C5—N5	1.3 (5)
O8—Cd1—O1—N7	−2.6 (2)	Cd1—N4—C5—N5	−177.9 (2)
N1—Cd1—O1—N7	81.30 (19)	C8—N4—C5—N6	−178.6 (3)
N4—Cd1—O1—N7	−87.48 (19)	Cd1—N4—C5—N6	2.1 (5)
O4—Cd1—O1—N7	−153.7 (2)	C5—N5—C6—C7	−1.0 (6)
O2—Cd1—O1—N7	3.13 (17)	N5—C6—C7—C8	1.0 (6)
O1—N7—O2—Cd1	5.8 (3)	C5—N4—C8—C7	−1.2 (5)
O3—N7—O2—Cd1	−173.2 (3)	Cd1—N4—C8—C7	178.1 (3)
O7—Cd1—O2—N7	−4.5 (2)	C6—C7—C8—N4	0.1 (6)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O5ⁱ	0.86	2.29	3.105 (4)	158
N3—H3B···O7	0.86	2.10	2.945 (4)	167
N6—H6A···N5ⁱⁱ	0.86	2.20	3.054 (4)	170
N6—H6B···O2	0.86	2.19	2.931 (4)	144
N6—H6B···O3ⁱⁱⁱ	0.86	2.52	3.171 (4)	133
O7—H7A···O9^iv	0.85	1.94	2.787 (3)	178
O7—H7B···O9^v	0.85	1.87	2.724 (3)	178
O8—H8A···O3^vi	0.85	1.97	2.820 (3)	176
O8—H8B···O3ⁱⁱⁱ	0.85	2.09	2.936 (3)	176
O9—H9A···O5^iv	0.85	2.44	3.255 (3)	162
O9—H9A···O7^iv	0.85	2.28	2.787 (3)	119
O9—H9B···O6^vii	0.85	1.99	2.809 (4)	161

Symmetry codes: (i) −x, −y, −z; (ii) −x+1, −y, −z+1; (iii) −x+1, y+1/2, −z+1/2; (iv) −x, −y+1, −z+1; (v) x, −y+1/2, z−1/2; (vi) x, y+1, z; (vii) x, −y+3/2, z+1/2.

Experimental details

Crystal data
Chemical formula	[Cd(NO₃)₂(C₄H₅N₃)₂(H₂O)₂]·H₂O
M_r	480.69
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	298
a, b, c (Å)	13.451 (2), 7.8692 (14), 16.699 (3)
β (°)	101.330 (2)
V (Å³)	1733.2 (5)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.32
Crystal size (mm)	0.57 × 0.47 × 0.34

Data collection
Diffractometer	Bruker SMART CCD diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2000)
T_min, T_max	0.519, 0.662
No. of measured, independent and observed [I > 2σ(I)] reflections	9748, 3771, 3209
R_int	0.046
(sin θ/λ)_max (Å⁻¹)	0.639

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.030, 0.079, 1.04
No. of reflections	3771
No. of parameters	236
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.83, −0.99

Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top

Cd1—O7	2.3009 (19)	Cd1—O4	2.407 (2)
Cd1—O8	2.335 (2)	Cd1—O2	2.512 (2)
Cd1—N1	2.361 (3)	Cd1—O1	2.640 (3)
Cd1—N4	2.399 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O5ⁱ	0.86	2.29	3.105 (4)	158
N3—H3B···O7	0.86	2.10	2.945 (4)	167
N6—H6A···N5ⁱⁱ	0.86	2.20	3.054 (4)	170
N6—H6B···O2	0.86	2.19	2.931 (4)	144
N6—H6B···O3ⁱⁱⁱ	0.86	2.52	3.171 (4)	133
O7—H7A···O9^iv	0.85	1.94	2.787 (3)	178
O7—H7B···O9^v	0.85	1.87	2.724 (3)	178
O8—H8A···O3^vi	0.85	1.97	2.820 (3)	176
O8—H8B···O3ⁱⁱⁱ	0.85	2.09	2.936 (3)	176
O9—H9A···O5^iv	0.85	2.44	3.255 (3)	162
O9—H9A···O7^iv	0.85	2.28	2.787 (3)	119
O9—H9B···O6^vii	0.85	1.99	2.809 (4)	161

Symmetry codes: (i) −x, −y, −z; (ii) −x+1, −y, −z+1; (iii) −x+1, y+1/2, −z+1/2; (iv) −x, −y+1, −z+1; (v) x, −y+1/2, z−1/2; (vi) x, y+1, z; (vii) x, −y+3/2, z+1/2.

Acknowledgements

The authors thank the National Natural Science Foundation of China (20671073), the National Natural Science Foundation of Shandong, the Science and Technology Foundation of Weifang and Weifang University for research grants.

References

Bruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Cui, Y., Ngo, L. H., White, P. S. & Lin, W. B. (2003). Inorg. Chem. 42, 652–660. Web of Science CSD CrossRef PubMed CAS Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar